19244601
Lecture
SoSe 23: Methods of Molecular Simulations
Felix Höfling
Additional information / Pre-requisites
Exercises will be computer based
Comments
This course teaches molecular simulation algorithms and techniques, in particular:
- Molecular dynamics algorithm and integrators
- Monte Carlo sampling
- Thermostats and barostats
- Electrostatic treatment
- Implicit vs. explicit solvent methods
Suggested reading
It is recommended to get access to or a hard copy of at least one of the following books:
- Allen & Tildesley: Computer simulation of liquids, 2nd ed. (Oxford Univ. Press, 2017)
- Frenkel & Smit: Understanding molecular simulation, 2nd ed. (Acad. Press, London, 2002)
- Tuckerman: Statistical Mechanics: Theory and Molecular Simulation (Oxford Univ. Press, 2010)
- Rapaport: The art of molecular dynamics simulations, 2nd ed. (Cambridge Univ. Press, 2004)
14 Class schedule
Additional appointments
Mon, 2023-06-19 10:00 - 12:00Methods of Molecular Simulations
Regular appointments
Mon, 2023-04-17 12:00 - 14:00
Methods of Molecular Simulations
Mon, 2023-04-24 12:00 - 14:00
Methods of Molecular Simulations
Mon, 2023-05-01 12:00 - 14:00
Methods of Molecular Simulations
Mon, 2023-05-08 12:00 - 14:00
Methods of Molecular Simulations
Mon, 2023-05-15 12:00 - 14:00
Methods of Molecular Simulations
Mon, 2023-05-22 12:00 - 14:00
Methods of Molecular Simulations
Mon, 2023-05-29 12:00 - 14:00
Methods of Molecular Simulations
Mon, 2023-06-05 12:00 - 14:00
Methods of Molecular Simulations
Mon, 2023-06-12 12:00 - 14:00
Methods of Molecular Simulations
Mon, 2023-06-19 12:00 - 14:00
Methods of Molecular Simulations
Mon, 2023-06-26 12:00 - 14:00
Methods of Molecular Simulations
Mon, 2023-07-03 12:00 - 14:00
Methods of Molecular Simulations
Mon, 2023-07-10 12:00 - 14:00
Methods of Molecular Simulations
Mon, 2023-07-17 12:00 - 14:00
Methods of Molecular Simulations